GENERAL INFO

Title: 000230446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H16O5
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1184.48581107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3677 -5.0492 1.2723 5.3837

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0968 -160.2929 -150.1969 0.5420 -9.5965 -4.7695

JOB |

Energies

Energy Value Units
SCF Done: -1184.48578604 Eh
Zero-point correction 0.316095 Eh
Thermal correction to Energy 0.337639 Eh
Thermal correction to Enthalpy 0.338584 Eh
Thermal correction to Gibbs Free Energy 0.265114 Eh
Sum of electronic and zero-point Energies -1184.169691 Eh
Sum of electronic and thermal Energies -1184.148147 Eh
Sum of electronic and thermal Enthalpies -1184.147202 Eh
Sum of electronic and thermal Free Energies -1184.220672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8737 4.3118 1.4614 5.3838

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4383 -157.0043 -149.5118 -8.2707 10.8163 1.1429

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